N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate

C8H6F3N2O3- — CID 20805366

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate
SMILESO=C1C=CC(=O)N1CC/N=C(\[O-])C(F)(F)F
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15/h1-2H,3-4H2,(H,12,16)/p-1
InChIKeySUMFXENMMULQCX-UHFFFAOYSA-M
MW235.14 g/mol
LogP-0.77
Rot. Bonds3

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate (PubChem CID 20805366) has the molecular formula C8H6F3N2O3- and a molecular weight of 235.14 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate
PubChem CID20805366
Molecular FormulaC8H6F3N2O3-
Molecular Weight235.14 g/mol
Exact Mass235.03
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate
SMILESO=C1C=CC(=O)N1CC/N=C(\[O-])C(F)(F)F
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15/h1-2H,3-4H2,(H,12,16)/p-1
InChIKeySUMFXENMMULQCX-UHFFFAOYSA-M
XLogP-0.77
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate (CID 20805366) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate is O=C1C=CC(=O)N1CC/N=C(\[O-])C(F)(F)F.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate?
The InChIKey is SUMFXENMMULQCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)7(16)12-3-4-13-5(14)1-2-6(13)15/h1-2H,3-4H2,(H,12,16)/p-1.
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate has a molecular weight of 235.14 g/mol, XLogP of -0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroethanimidate is sourced from PubChem (CID 20805366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).